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Summary Geometry Related PDB entries

A1CEO

Summary

Name:	5-(4-{[(2R,6S)-6-(methoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
Formula:	C21 H23 F3 N2 O6
Formal charge:	0
Formula weight:	456.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	5-(4-{[(2R,6S)-6-(methoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy}phenyl)-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	5-[4-[[(2~{S},6~{S})-6-(methoxymethyl)-6-methyl-1,4-dioxan-2-yl]methoxy]phenyl]-2-oxidanylidene-6-(trifluoromethyl)-1~{H}-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(OCC2COCC(C)(COC)O2)cc1
InChI	InChI	1.06	InChI=1S/C21H23F3N2O6/c1-20(10-29-2)11-30-8-14(32-20)9-31-13-5-3-12(4-6-13)15-7-16(18(25)27)19(28)26-17(15)21(22,23)24/h3-7,14H,8-11H2,1-2H3,(H2,25,27)(H,26,28)/t14?,20-/m0/s1
InChIKey	InChI	1.06	HXRWEQWZOYMDOW-LGTGAQBVSA-N
SMILES_CANONICAL	CACTVS	3.385	COC[C@@]1(C)COC[C@@H](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1
SMILES	CACTVS	3.385	COC[C]1(C)COC[CH](COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(N)=O)C(F)(F)F)O1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@]1(COC[C@H](O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)COC
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(COCC(O1)COc2ccc(cc2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F)COC

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PDB entries from 2026-01-14

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